Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:20:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 168 168 44 14068 14068 1888 Max 169 169 45 14075 14075 1893 Sum 6077 6077 1589 506537 506537 68069 bravais-lattice index = 14 lattice parameter (alat) = 13.4473 a.u. unit-cell volume = 5239.6388 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.447290 celldm(2)= 1.317173 celldm(3)= 1.635891 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.317173 0.000000 ) a(3) = ( 0.000000 0.000000 1.635891 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.759202 -0.000000 ) b(3) = ( 0.000000 0.000000 0.611288 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Al 3.00 26.98150 Al( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2037626), wk = 0.0740741 k( 3) = ( 0.0000000 0.2530673 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2530673 0.2037626), wk = 0.0740741 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2037626), wk = 0.1481481 k( 7) = ( 0.3333333 0.2530673 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2530673 0.2037626), wk = 0.1481481 k( 9) = ( 0.0000000 0.2530673 -0.2037626), wk = 0.0740741 k( 10) = ( -0.3333333 0.2530673 -0.2037626), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 10) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 506537 G-vectors FFT dimensions: ( 80, 108, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 10.38 Mb ( 3542, 192) NL pseudopotentials 25.08 Mb ( 1771, 928) Each V/rho on FFT grid 0.53 Mb ( 34560) Each G-vector array 0.11 Mb ( 14071) G-vector shells 0.05 Mb ( 7068) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 41.51 Mb ( 3542, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 5.44 Mb ( 928, 2, 192) Arrays for rho mixing 4.22 Mb ( 34560, 8) Initial potential from superposition of free atoms starting charge 159.83808, renormalised to 160.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 20.9 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.96E-04, avg # of iterations = 3.1 total cpu time spent up to now is 130.8 secs total energy = -734.53254372 Ry Harris-Foulkes estimate = -735.02467518 Ry estimated scf accuracy < 0.82431200 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-04, avg # of iterations = 6.4 total cpu time spent up to now is 206.8 secs total energy = -734.72638016 Ry Harris-Foulkes estimate = -734.78773174 Ry estimated scf accuracy < 0.11639898 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 7.27E-05, avg # of iterations = 7.4 total cpu time spent up to now is 276.5 secs total energy = -734.75305064 Ry Harris-Foulkes estimate = -734.75402202 Ry estimated scf accuracy < 0.00641088 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-06, avg # of iterations = 13.1 total cpu time spent up to now is 364.3 secs total energy = -734.75419301 Ry Harris-Foulkes estimate = -734.75477327 Ry estimated scf accuracy < 0.00141924 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-07, avg # of iterations = 3.9 total cpu time spent up to now is 423.4 secs total energy = -734.75457823 Ry Harris-Foulkes estimate = -734.75462100 Ry estimated scf accuracy < 0.00011427 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-08, avg # of iterations = 2.6 total cpu time spent up to now is 478.5 secs total energy = -734.75460890 Ry Harris-Foulkes estimate = -734.75460837 Ry estimated scf accuracy < 0.00000181 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 4.0 total cpu time spent up to now is 559.8 secs total energy = -734.75461134 Ry Harris-Foulkes estimate = -734.75461139 Ry estimated scf accuracy < 0.00000053 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-10, avg # of iterations = 2.0 total cpu time spent up to now is 613.8 secs total energy = -734.75461143 Ry Harris-Foulkes estimate = -734.75461144 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-11, avg # of iterations = 3.0 total cpu time spent up to now is 672.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 63351 PWs) bands (ev): -16.8352 -16.8352 -16.8290 -16.8290 -16.8276 -16.8276 -16.8262 -16.8262 -12.9506 -12.9506 -12.8842 -12.8842 -12.8651 -12.8651 -12.8400 -12.8400 -12.3617 -12.3617 -12.3342 -12.3342 -12.3039 -12.3039 -12.2967 -12.2967 -12.2951 -12.2951 -12.2890 -12.2890 -12.2786 -12.2786 -12.2666 -12.2666 -12.2436 -12.2436 -12.2432 -12.2432 -12.2122 -12.2122 -12.2112 -12.2112 -5.6313 -5.6313 -5.6283 -5.6283 -5.6146 -5.6146 -5.6069 -5.6069 -4.2940 -4.2940 -4.2894 -4.2894 -4.2305 -4.2305 -4.2295 -4.2295 -4.2189 -4.2189 -4.2161 -4.2161 -4.1830 -4.1830 -4.1651 -4.1651 -3.6245 -3.6245 -3.5365 -3.5365 -3.2851 -3.2851 -3.2436 -3.2436 -1.9451 -1.9451 -1.8209 -1.8209 -1.7540 -1.7540 -1.7418 -1.7418 -1.7152 -1.7152 -1.6429 -1.6429 -1.6129 -1.6129 -1.6098 -1.6098 -1.5373 -1.5373 -1.4644 -1.4644 -1.3747 -1.3747 -1.3273 -1.3273 -0.7328 -0.7328 -0.7303 -0.7303 -0.7015 -0.7015 -0.6055 -0.6055 -0.5765 -0.5765 -0.5368 -0.5368 -0.4781 -0.4781 -0.4757 -0.4757 -0.4024 -0.4024 -0.3640 -0.3640 -0.3490 -0.3490 -0.3424 -0.3424 -0.2384 -0.2384 -0.2255 -0.2255 -0.1709 -0.1709 -0.0947 -0.0947 0.0177 0.0177 0.0497 0.0497 0.1029 0.1029 0.1706 0.1706 0.2247 0.2247 0.2425 0.2425 0.2548 0.2548 0.2656 0.2656 0.2952 0.2952 0.3525 0.3525 0.3712 0.3712 0.4333 0.4333 0.4419 0.4419 0.4811 0.4811 0.5057 0.5057 0.5562 0.5562 6.2375 6.2375 7.2464 7.2464 7.5189 7.5189 7.6830 7.6830 7.6842 7.6842 7.7315 7.7315 7.7753 7.7753 7.8215 7.8215 7.9238 7.9238 7.9648 7.9648 7.9659 7.9659 7.9733 7.9733 8.2364 8.2364 8.4067 8.4067 8.5865 8.5865 8.6334 8.6335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2038 ( 63288 PWs) bands (ev): -16.8338 -16.8338 -16.8307 -16.8307 -16.8271 -16.8271 -16.8263 -16.8263 -12.9403 -12.9403 -12.9121 -12.9121 -12.8473 -12.8473 -12.8400 -12.8400 -12.3526 -12.3526 -12.3291 -12.3291 -12.3222 -12.3222 -12.2951 -12.2951 -12.2935 -12.2935 -12.2905 -12.2905 -12.2770 -12.2770 -12.2675 -12.2675 -12.2435 -12.2435 -12.2433 -12.2433 -12.2110 -12.2110 -12.2109 -12.2109 -5.6305 -5.6305 -5.6278 -5.6278 -5.6135 -5.6135 -5.6089 -5.6089 -4.3008 -4.3008 -4.2816 -4.2816 -4.2406 -4.2406 -4.2371 -4.2371 -4.2064 -4.2064 -4.2036 -4.2036 -4.1881 -4.1881 -4.1747 -4.1747 -3.5681 -3.5681 -3.5167 -3.5167 -3.3242 -3.3242 -3.2952 -3.2952 -1.8995 -1.8995 -1.8417 -1.8417 -1.7859 -1.7859 -1.7307 -1.7307 -1.7073 -1.7073 -1.6643 -1.6643 -1.6296 -1.6296 -1.6039 -1.6039 -1.4987 -1.4987 -1.4239 -1.4239 -1.4026 -1.4026 -1.3481 -1.3481 -0.7497 -0.7497 -0.7144 -0.7144 -0.6302 -0.6302 -0.6260 -0.6260 -0.5673 -0.5673 -0.5199 -0.5199 -0.4552 -0.4552 -0.4439 -0.4439 -0.4297 -0.4297 -0.4244 -0.4244 -0.3453 -0.3453 -0.3094 -0.3094 -0.2365 -0.2365 -0.2148 -0.2148 -0.1782 -0.1782 -0.1663 -0.1663 0.0173 0.0173 0.0954 0.0954 0.1105 0.1105 0.1508 0.1508 0.2205 0.2205 0.2248 0.2248 0.2584 0.2584 0.2895 0.2895 0.3104 0.3104 0.3230 0.3230 0.3634 0.3634 0.3951 0.3951 0.4414 0.4414 0.4851 0.4851 0.5186 0.5186 0.5461 0.5461 6.5095 6.5095 7.0741 7.0741 7.3971 7.3971 7.3994 7.3994 7.6404 7.6404 7.6565 7.6565 7.8477 7.8477 7.8756 7.8756 7.9382 7.9382 8.0412 8.0412 8.1252 8.1252 8.1569 8.1569 8.1733 8.1733 8.2038 8.2039 8.4321 8.4321 8.5396 8.5396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2531-0.0000 ( 63254 PWs) bands (ev): -16.8334 -16.8334 -16.8297 -16.8297 -16.8281 -16.8281 -16.8265 -16.8265 -12.9301 -12.9301 -12.8866 -12.8866 -12.8699 -12.8699 -12.8690 -12.8690 -12.3417 -12.3417 -12.3358 -12.3358 -12.3007 -12.3007 -12.2950 -12.2950 -12.2933 -12.2933 -12.2902 -12.2902 -12.2738 -12.2738 -12.2461 -12.2461 -12.2438 -12.2438 -12.2436 -12.2436 -12.2339 -12.2339 -12.2206 -12.2206 -5.6316 -5.6316 -5.6248 -5.6248 -5.6199 -5.6199 -5.6115 -5.6115 -4.3002 -4.3002 -4.2688 -4.2688 -4.2673 -4.2673 -4.2384 -4.2384 -4.2257 -4.2257 -4.2079 -4.2079 -4.1943 -4.1943 -4.1783 -4.1783 -3.5147 -3.5147 -3.4706 -3.4706 -3.3489 -3.3489 -3.3263 -3.3263 -1.8720 -1.8720 -1.8059 -1.8059 -1.7848 -1.7848 -1.6736 -1.6736 -1.6547 -1.6547 -1.6485 -1.6485 -1.5879 -1.5879 -1.5655 -1.5655 -1.5569 -1.5569 -1.4947 -1.4947 -1.4497 -1.4497 -1.4374 -1.4374 -0.7505 -0.7505 -0.7288 -0.7288 -0.6161 -0.6161 -0.5983 -0.5983 -0.5669 -0.5669 -0.5523 -0.5523 -0.5092 -0.5092 -0.4944 -0.4944 -0.4082 -0.4082 -0.3501 -0.3501 -0.3105 -0.3105 -0.2886 -0.2886 -0.2457 -0.2457 -0.2240 -0.2240 -0.1530 -0.1530 -0.1357 -0.1357 -0.0730 -0.0730 0.0309 0.0309 0.0973 0.0973 0.1388 0.1388 0.2101 0.2101 0.2394 0.2394 0.2828 0.2828 0.2957 0.2957 0.3304 0.3304 0.3591 0.3591 0.3969 0.3969 0.4091 0.4091 0.4314 0.4314 0.4554 0.4554 0.5043 0.5043 0.5601 0.5601 6.6341 6.6341 7.3528 7.3528 7.3563 7.3563 7.4272 7.4272 7.5585 7.5585 7.5900 7.5900 7.8231 7.8231 7.9549 7.9549 7.9968 7.9968 8.0394 8.0394 8.0714 8.0714 8.1624 8.1624 8.3843 8.3843 8.4269 8.4269 8.4339 8.4339 8.5016 8.5016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2531 0.2038 ( 63286 PWs) bands (ev): -16.8323 -16.8323 -16.8301 -16.8301 -16.8283 -16.8283 -16.8271 -16.8271 -12.9216 -12.9216 -12.9008 -12.9008 -12.8696 -12.8696 -12.8649 -12.8649 -12.3324 -12.3324 -12.3227 -12.3227 -12.3136 -12.3136 -12.2967 -12.2967 -12.2925 -12.2925 -12.2910 -12.2910 -12.2743 -12.2743 -12.2573 -12.2573 -12.2438 -12.2438 -12.2437 -12.2437 -12.2275 -12.2275 -12.2218 -12.2218 -5.6288 -5.6288 -5.6243 -5.6243 -5.6196 -5.6196 -5.6142 -5.6142 -4.2926 -4.2926 -4.2753 -4.2753 -4.2581 -4.2581 -4.2420 -4.2420 -4.2190 -4.2190 -4.2077 -4.2077 -4.1955 -4.1955 -4.1868 -4.1868 -3.4928 -3.4928 -3.4644 -3.4644 -3.3692 -3.3692 -3.3564 -3.3564 -1.8262 -1.8262 -1.8090 -1.8090 -1.7773 -1.7773 -1.7069 -1.7069 -1.6457 -1.6457 -1.6176 -1.6176 -1.6051 -1.6051 -1.5908 -1.5908 -1.5360 -1.5360 -1.4856 -1.4856 -1.4636 -1.4636 -1.4505 -1.4505 -0.7304 -0.7304 -0.6481 -0.6481 -0.6289 -0.6289 -0.6199 -0.6199 -0.5928 -0.5928 -0.5571 -0.5571 -0.5015 -0.5015 -0.4300 -0.4300 -0.4076 -0.4076 -0.3666 -0.3666 -0.3529 -0.3529 -0.3008 -0.3008 -0.2877 -0.2877 -0.2610 -0.2610 -0.1446 -0.1446 -0.1261 -0.1261 -0.0367 -0.0367 0.0224 0.0224 0.0882 0.0882 0.1574 0.1574 0.1838 0.1838 0.2174 0.2174 0.2965 0.2965 0.3159 0.3159 0.3332 0.3332 0.3501 0.3501 0.3845 0.3845 0.4002 0.4002 0.4413 0.4413 0.4625 0.4625 0.5195 0.5195 0.5501 0.5501 6.8407 6.8407 7.2105 7.2105 7.3396 7.3396 7.4404 7.4404 7.5061 7.5061 7.5334 7.5334 7.8848 7.8848 7.9607 7.9607 8.0139 8.0139 8.0900 8.0900 8.1059 8.1059 8.2377 8.2377 8.3067 8.3067 8.3482 8.3482 8.4360 8.4360 8.5266 8.5266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 63308 PWs) bands (ev): -16.8328 -16.8328 -16.8290 -16.8290 -16.8280 -16.8280 -16.8266 -16.8266 -12.9126 -12.9126 -12.8532 -12.8532 -12.8530 -12.8530 -12.8427 -12.8427 -12.3677 -12.3677 -12.3630 -12.3630 -12.3481 -12.3481 -12.3109 -12.3109 -12.3034 -12.3034 -12.2990 -12.2990 -12.2732 -12.2732 -12.2675 -12.2675 -12.2466 -12.2466 -12.2273 -12.2273 -12.2231 -12.2231 -12.2186 -12.2186 -5.6256 -5.6256 -5.6167 -5.6167 -5.6137 -5.6137 -5.6057 -5.6057 -4.2665 -4.2665 -4.2492 -4.2492 -4.2255 -4.2255 -4.2208 -4.2208 -4.2134 -4.2134 -4.2005 -4.2005 -4.1864 -4.1864 -4.1586 -4.1586 -3.4507 -3.4507 -3.4230 -3.4230 -3.2657 -3.2657 -3.2540 -3.2540 -2.0012 -2.0012 -1.8399 -1.8399 -1.7970 -1.7970 -1.7786 -1.7786 -1.7260 -1.7260 -1.6312 -1.6312 -1.5858 -1.5858 -1.5724 -1.5724 -1.4172 -1.4172 -1.4097 -1.4097 -1.3836 -1.3836 -1.3796 -1.3796 -0.7382 -0.7382 -0.7357 -0.7357 -0.7210 -0.7210 -0.5317 -0.5317 -0.5076 -0.5076 -0.4941 -0.4941 -0.4589 -0.4589 -0.4452 -0.4452 -0.4034 -0.4034 -0.3931 -0.3931 -0.3690 -0.3690 -0.2801 -0.2801 -0.2734 -0.2734 -0.2264 -0.2264 -0.2186 -0.2186 -0.1707 -0.1707 -0.1357 -0.1357 -0.0145 -0.0145 0.0077 0.0077 0.0935 0.0935 0.1242 0.1242 0.1654 0.1654 0.2003 0.2003 0.2172 0.2172 0.3008 0.3008 0.3212 0.3212 0.3360 0.3360 0.3526 0.3526 0.3758 0.3758 0.3932 0.3932 0.4441 0.4441 0.4661 0.4661 6.8815 6.8815 7.5284 7.5284 7.6784 7.6784 7.7444 7.7444 7.7514 7.7514 7.8335 7.8335 8.0250 8.0250 8.0676 8.0676 8.0774 8.0774 8.1347 8.1347 8.1518 8.1518 8.2269 8.2269 8.3647 8.3647 8.4002 8.4002 8.4331 8.4331 8.4536 8.4536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2038 ( 63353 PWs) bands (ev): -16.8317 -16.8317 -16.8293 -16.8293 -16.8283 -16.8283 -16.8271 -16.8271 -12.9018 -12.9018 -12.8751 -12.8751 -12.8473 -12.8473 -12.8389 -12.8389 -12.3654 -12.3654 -12.3542 -12.3542 -12.3468 -12.3468 -12.3223 -12.3223 -12.2958 -12.2958 -12.2923 -12.2923 -12.2827 -12.2827 -12.2749 -12.2749 -12.2403 -12.2403 -12.2310 -12.2310 -12.2216 -12.2216 -12.2194 -12.2194 -5.6245 -5.6245 -5.6156 -5.6156 -5.6132 -5.6132 -5.6081 -5.6081 -4.2631 -4.2631 -4.2541 -4.2541 -4.2283 -4.2283 -4.2239 -4.2239 -4.2012 -4.2012 -4.1986 -4.1986 -4.1838 -4.1838 -4.1692 -4.1692 -3.4275 -3.4275 -3.4081 -3.4081 -3.2898 -3.2898 -3.2766 -3.2766 -1.9686 -1.9686 -1.8776 -1.8776 -1.8303 -1.8303 -1.7875 -1.7875 -1.6751 -1.6751 -1.6005 -1.6005 -1.5866 -1.5866 -1.5607 -1.5607 -1.4594 -1.4594 -1.4339 -1.4339 -1.3822 -1.3822 -1.3601 -1.3601 -0.7432 -0.7432 -0.7243 -0.7243 -0.6212 -0.6212 -0.5470 -0.5470 -0.5052 -0.5052 -0.4681 -0.4681 -0.4639 -0.4639 -0.4462 -0.4462 -0.4166 -0.4166 -0.3981 -0.3981 -0.3591 -0.3591 -0.3204 -0.3204 -0.3021 -0.3021 -0.2633 -0.2633 -0.2415 -0.2415 -0.2133 -0.2133 -0.0704 -0.0704 0.0001 0.0001 0.0099 0.0099 0.0765 0.0765 0.1425 0.1425 0.1896 0.1896 0.2110 0.2110 0.2313 0.2313 0.2575 0.2575 0.2864 0.2864 0.3254 0.3254 0.3556 0.3556 0.3911 0.3911 0.4007 0.4007 0.4491 0.4491 0.4593 0.4593 7.0631 7.0631 7.4430 7.4430 7.6356 7.6356 7.6418 7.6418 7.7425 7.7425 7.8498 7.8498 7.9004 7.9004 8.0268 8.0268 8.1363 8.1363 8.1844 8.1844 8.2166 8.2166 8.3185 8.3185 8.3782 8.3782 8.4609 8.4609 8.4687 8.4687 8.4886 8.4886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2531-0.0000 ( 63340 PWs) bands (ev): -16.8319 -16.8319 -16.8300 -16.8300 -16.8276 -16.8276 -16.8269 -16.8269 -12.9014 -12.9014 -12.8727 -12.8727 -12.8505 -12.8505 -12.8460 -12.8460 -12.3572 -12.3572 -12.3565 -12.3565 -12.3464 -12.3464 -12.3293 -12.3293 -12.3088 -12.3088 -12.3060 -12.3060 -12.2673 -12.2673 -12.2618 -12.2618 -12.2365 -12.2365 -12.2256 -12.2256 -12.2234 -12.2234 -12.2185 -12.2185 -5.6284 -5.6284 -5.6233 -5.6233 -5.6108 -5.6108 -5.6059 -5.6059 -4.2811 -4.2811 -4.2713 -4.2713 -4.2261 -4.2261 -4.2194 -4.2194 -4.2111 -4.2111 -4.2048 -4.2048 -4.1832 -4.1832 -4.1684 -4.1684 -3.4028 -3.4028 -3.3603 -3.3603 -3.3148 -3.3148 -3.2616 -3.2616 -1.9037 -1.9037 -1.8531 -1.8531 -1.8337 -1.8337 -1.7594 -1.7594 -1.6947 -1.6947 -1.6528 -1.6528 -1.5834 -1.5834 -1.5270 -1.5270 -1.5005 -1.5005 -1.4483 -1.4483 -1.4054 -1.4054 -1.3899 -1.3899 -0.7603 -0.7603 -0.7504 -0.7504 -0.6565 -0.6565 -0.5533 -0.5533 -0.5377 -0.5377 -0.5167 -0.5167 -0.4461 -0.4461 -0.4263 -0.4263 -0.4115 -0.4115 -0.3525 -0.3525 -0.3286 -0.3286 -0.2975 -0.2975 -0.2419 -0.2419 -0.2232 -0.2232 -0.2029 -0.2029 -0.1609 -0.1609 -0.1394 -0.1394 -0.0923 -0.0923 -0.0220 -0.0220 0.0359 0.0359 0.1177 0.1177 0.1685 0.1685 0.2151 0.2151 0.2367 0.2367 0.2910 0.2910 0.3032 0.3032 0.3459 0.3459 0.3772 0.3772 0.3856 0.3856 0.4098 0.4098 0.4679 0.4679 0.4750 0.4750 7.1577 7.1577 7.5413 7.5413 7.5818 7.5818 7.6198 7.6198 7.8477 7.8477 7.8794 7.8794 7.9623 7.9623 8.0649 8.0649 8.0968 8.0968 8.1284 8.1284 8.2269 8.2269 8.2636 8.2636 8.3063 8.3063 8.3289 8.3289 8.5085 8.5086 8.5267 8.5267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2531 0.2038 ( 63324 PWs) bands (ev): -16.8309 -16.8309 -16.8294 -16.8294 -16.8285 -16.8285 -16.8275 -16.8275 -12.8915 -12.8915 -12.8708 -12.8708 -12.8613 -12.8613 -12.8494 -12.8494 -12.3553 -12.3553 -12.3515 -12.3515 -12.3443 -12.3443 -12.3342 -12.3342 -12.2989 -12.2989 -12.2960 -12.2960 -12.2789 -12.2789 -12.2724 -12.2724 -12.2331 -12.2331 -12.2266 -12.2266 -12.2236 -12.2236 -12.2201 -12.2201 -5.6256 -5.6256 -5.6210 -5.6210 -5.6122 -5.6122 -5.6091 -5.6091 -4.2686 -4.2686 -4.2601 -4.2601 -4.2370 -4.2370 -4.2289 -4.2289 -4.2106 -4.2106 -4.2006 -4.2006 -4.1850 -4.1850 -4.1768 -4.1768 -3.3834 -3.3834 -3.3583 -3.3583 -3.3178 -3.3178 -3.2873 -3.2873 -1.8917 -1.8917 -1.8499 -1.8499 -1.8252 -1.8252 -1.7865 -1.7865 -1.6743 -1.6743 -1.6120 -1.6120 -1.5848 -1.5848 -1.5572 -1.5572 -1.4939 -1.4939 -1.4471 -1.4471 -1.4192 -1.4192 -1.3978 -1.3978 -0.7526 -0.7526 -0.7166 -0.7166 -0.6676 -0.6676 -0.5821 -0.5821 -0.5428 -0.5428 -0.5275 -0.5275 -0.4513 -0.4513 -0.4141 -0.4141 -0.3853 -0.3853 -0.3575 -0.3575 -0.3344 -0.3344 -0.3114 -0.3114 -0.2757 -0.2757 -0.2415 -0.2415 -0.1797 -0.1797 -0.1643 -0.1643 -0.0968 -0.0968 -0.0604 -0.0604 -0.0228 -0.0228 0.0154 0.0154 0.1340 0.1340 0.1770 0.1770 0.2079 0.2079 0.2421 0.2421 0.2560 0.2560 0.2926 0.2926 0.3300 0.3300 0.3691 0.3691 0.4164 0.4164 0.4286 0.4286 0.4457 0.4457 0.4685 0.4685 7.2810 7.2810 7.4828 7.4828 7.5790 7.5790 7.6303 7.6303 7.8624 7.8624 7.8695 7.8695 7.9017 7.9017 7.9535 7.9535 8.1223 8.1223 8.2059 8.2059 8.2266 8.2266 8.3064 8.3064 8.3556 8.3556 8.4049 8.4050 8.4736 8.4736 8.5532 8.5532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2531-0.2038 ( 63286 PWs) bands (ev): -16.8323 -16.8323 -16.8301 -16.8301 -16.8283 -16.8283 -16.8271 -16.8271 -12.9216 -12.9216 -12.9008 -12.9008 -12.8696 -12.8696 -12.8649 -12.8649 -12.3324 -12.3324 -12.3227 -12.3227 -12.3136 -12.3136 -12.2967 -12.2967 -12.2925 -12.2925 -12.2910 -12.2910 -12.2742 -12.2742 -12.2574 -12.2574 -12.2438 -12.2438 -12.2437 -12.2437 -12.2275 -12.2275 -12.2218 -12.2218 -5.6288 -5.6288 -5.6243 -5.6243 -5.6196 -5.6196 -5.6142 -5.6142 -4.2926 -4.2926 -4.2753 -4.2753 -4.2581 -4.2581 -4.2420 -4.2420 -4.2190 -4.2190 -4.2077 -4.2077 -4.1955 -4.1955 -4.1868 -4.1868 -3.4928 -3.4928 -3.4644 -3.4644 -3.3692 -3.3692 -3.3564 -3.3564 -1.8262 -1.8262 -1.8090 -1.8090 -1.7773 -1.7773 -1.7069 -1.7069 -1.6457 -1.6457 -1.6176 -1.6176 -1.6051 -1.6051 -1.5908 -1.5908 -1.5360 -1.5360 -1.4856 -1.4856 -1.4636 -1.4636 -1.4505 -1.4505 -0.7305 -0.7305 -0.6481 -0.6481 -0.6288 -0.6288 -0.6199 -0.6199 -0.5928 -0.5928 -0.5571 -0.5571 -0.5015 -0.5015 -0.4300 -0.4300 -0.4076 -0.4076 -0.3666 -0.3666 -0.3529 -0.3529 -0.3007 -0.3007 -0.2877 -0.2877 -0.2610 -0.2610 -0.1446 -0.1446 -0.1261 -0.1261 -0.0367 -0.0367 0.0224 0.0224 0.0882 0.0882 0.1574 0.1574 0.1838 0.1838 0.2173 0.2173 0.2965 0.2965 0.3159 0.3159 0.3332 0.3332 0.3501 0.3501 0.3845 0.3845 0.4002 0.4002 0.4413 0.4413 0.4625 0.4625 0.5194 0.5194 0.5501 0.5501 6.8407 6.8407 7.2105 7.2105 7.3396 7.3396 7.4404 7.4404 7.5061 7.5061 7.5334 7.5334 7.8848 7.8848 7.9607 7.9607 8.0139 8.0139 8.0900 8.0900 8.1059 8.1059 8.2377 8.2377 8.3067 8.3067 8.3482 8.3482 8.4360 8.4360 8.5266 8.5266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.2531-0.2038 ( 63324 PWs) bands (ev): -16.8309 -16.8309 -16.8294 -16.8294 -16.8285 -16.8285 -16.8275 -16.8275 -12.8915 -12.8915 -12.8708 -12.8708 -12.8613 -12.8613 -12.8494 -12.8494 -12.3553 -12.3553 -12.3515 -12.3515 -12.3444 -12.3444 -12.3342 -12.3342 -12.2989 -12.2989 -12.2960 -12.2960 -12.2789 -12.2789 -12.2724 -12.2724 -12.2331 -12.2331 -12.2266 -12.2266 -12.2236 -12.2236 -12.2201 -12.2201 -5.6256 -5.6256 -5.6210 -5.6210 -5.6122 -5.6122 -5.6091 -5.6091 -4.2686 -4.2686 -4.2601 -4.2601 -4.2370 -4.2370 -4.2289 -4.2289 -4.2106 -4.2106 -4.2006 -4.2006 -4.1850 -4.1850 -4.1768 -4.1768 -3.3834 -3.3834 -3.3583 -3.3583 -3.3178 -3.3178 -3.2873 -3.2873 -1.8917 -1.8917 -1.8499 -1.8499 -1.8252 -1.8252 -1.7865 -1.7865 -1.6744 -1.6744 -1.6120 -1.6120 -1.5848 -1.5848 -1.5572 -1.5572 -1.4939 -1.4939 -1.4471 -1.4471 -1.4192 -1.4192 -1.3978 -1.3978 -0.7526 -0.7526 -0.7166 -0.7166 -0.6676 -0.6676 -0.5821 -0.5821 -0.5428 -0.5428 -0.5275 -0.5275 -0.4513 -0.4513 -0.4141 -0.4141 -0.3852 -0.3852 -0.3575 -0.3575 -0.3345 -0.3345 -0.3114 -0.3114 -0.2757 -0.2757 -0.2415 -0.2415 -0.1797 -0.1797 -0.1643 -0.1643 -0.0967 -0.0967 -0.0604 -0.0604 -0.0228 -0.0228 0.0154 0.0154 0.1340 0.1340 0.1770 0.1770 0.2079 0.2079 0.2421 0.2421 0.2560 0.2560 0.2926 0.2926 0.3299 0.3299 0.3692 0.3692 0.4164 0.4164 0.4286 0.4286 0.4457 0.4457 0.4685 0.4685 7.2810 7.2810 7.4828 7.4828 7.5790 7.5790 7.6303 7.6303 7.8624 7.8624 7.8695 7.8695 7.9017 7.9017 7.9535 7.9535 8.1223 8.1223 8.2059 8.2059 8.2266 8.2266 8.3064 8.3064 8.3556 8.3556 8.4050 8.4050 8.4736 8.4736 8.5532 8.5532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.2799 ev ! total energy = -734.75461144 Ry Harris-Foulkes estimate = -734.75461144 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -151.32614459 Ry hartree contribution = 134.15386263 Ry xc contribution = -209.78836247 Ry ewald contribution = -507.79396701 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsAlCl4.save init_run : 24.35s CPU 18.04s WALL ( 1 calls) electrons : 847.41s CPU 651.39s WALL ( 1 calls) Called by init_run: wfcinit : 20.24s CPU 15.00s WALL ( 1 calls) potinit : 0.40s CPU 0.37s WALL ( 1 calls) Called by electrons: c_bands : 666.77s CPU 551.44s WALL ( 10 calls) sum_band : 162.49s CPU 86.75s WALL ( 10 calls) v_of_rho : 0.60s CPU 0.30s WALL ( 10 calls) v_h : 0.04s CPU 0.02s WALL ( 10 calls) v_xc : 0.56s CPU 0.28s WALL ( 10 calls) newd : 18.60s CPU 13.63s WALL ( 10 calls) mix_rho : 0.55s CPU 0.30s WALL ( 10 calls) Called by c_bands: init_us_2 : 7.64s CPU 4.05s WALL ( 210 calls) cegterg : 578.56s CPU 492.79s WALL ( 100 calls) Called by sum_band: sum_band:bec : 8.59s CPU 4.61s WALL ( 100 calls) addusdens : 9.68s CPU 6.44s WALL ( 10 calls) Called by *egterg: h_psi : 377.20s CPU 281.76s WALL ( 608 calls) s_psi : 61.86s CPU 61.82s WALL ( 608 calls) g_psi : 1.32s CPU 1.33s WALL ( 498 calls) cdiaghg : 55.36s CPU 56.29s WALL ( 588 calls) cegterg:over : 36.75s CPU 36.68s WALL ( 498 calls) cegterg:upda : 34.16s CPU 36.74s WALL ( 498 calls) cegterg:last : 10.45s CPU 10.47s WALL ( 100 calls) cdiaghg:chol : 3.73s CPU 3.88s WALL ( 588 calls) cdiaghg:inve : 2.75s CPU 2.83s WALL ( 588 calls) cdiaghg:para : 5.40s CPU 5.44s WALL ( 1176 calls) Called by h_psi: h_psi:vloc : 250.73s CPU 155.10s WALL ( 608 calls) h_psi:vnl : 124.12s CPU 124.30s WALL ( 608 calls) add_vuspsi : 62.90s CPU 63.08s WALL ( 608 calls) General routines calbec : 116.96s CPU 91.42s WALL ( 708 calls) fft : 1.15s CPU 0.60s WALL ( 192 calls) fftw : 306.56s CPU 177.32s WALL ( 267180 calls) Parallel routines fft_scatter : 67.07s CPU 53.19s WALL ( 267372 calls) PWSCF : 14m48.96s CPU 11m42.36s WALL This run was terminated on: 20:32:15 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=